MMsINC Database Search


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MMsINC code: MMs00542266

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O=C1N(C(=O)C2C1CC(C)=C(C2)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4/c1-9-7-13-14(8-10(9)2)16(20)17(15(13)19)11-3-5-12(6-4-11)18(21)22/h3-6,13-14H,7-8H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2181 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.39962	SlogP: 2.8306	Reactive groups: 0

Topological Properties
Globularity: 0.020584	Sterimol/B1: 2.68147	Sterimol/B2: 2.74073	Sterimol/B3: 3.13644
Sterimol/B4: 5.37031	Sterimol/L: 16.2179

Surface and Volume Properties
Accessible surface: 500.748	Positive charged surface: 265.176	Negative charged surface: 235.572	Volume: 270.125
Hydrophobic surface: 353.364	Hydrophilic surface: 147.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.